CID 71300962

Actinomycin e1

Structural Information

Molecular Formula
C65H92N12O16
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)[C@@H](C)CC)C)C)C(C)C)C)N)C)C)[C@@H](C)CC)C)C
InChI
InChI=1S/C65H92N12O16/c1-17-31(6)45-62(87)77-27-21-23-40(77)61(86)73(14)29-42(79)75(16)52(33(8)19-3)65(90)92-36(11)47(58(83)68-45)70-56(81)38-25-24-34(9)54-49(38)67-50-43(44(66)53(80)35(10)55(50)93-54)57(82)71-48-37(12)91-64(89)51(30(4)5)74(15)41(78)28-72(13)60(85)39-22-20-26-76(39)63(88)46(32(7)18-2)69-59(48)84/h24-25,30-33,36-37,39-40,45-48,51-52H,17-23,26-29,66H2,1-16H3,(H,68,83)(H,69,84)(H,70,81)(H,71,82)/t31-,32-,33-,36+,37+,39-,40-,45+,46+,47-,48-,51-,52-/m0/s1
InChIKey
SJAVOZCXHQSWGO-OWKXVAKSSA-N
Compound name
2-amino-9-N-[(3R,6S,7R,10S,16S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6S,7R,10S,16S)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1296.6754 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.6827 363.0
[M+Na]+ 1319.6646 368.4
[M+NH4]+ 1314.7092 367.7
[M+K]+ 1335.6386 368.6
[M-H]- 1295.6681 364.5
[M+Na-2H]- 1317.6501 377.4
[M]+ 1296.6749 367.4
[M]- 1296.6759 367.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe