CID 177823212

Orb3032875

Structural Information

Molecular Formula
C57H99N16O19S3Se
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)[C@@H](C)O)NC(=O)[C@H](CCSC)NN[C@@H](C[Se])C(=O)C(=O)[C@H](CCSC)NC(=O)[C@H](C)NN[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C57H99N16O19S3Se/c1-10-29(4)45(69-53(88)37(19-23-95-9)71-73-41(27-96)47(82)46(81)32(17-21-93-7)62-48(83)30(5)70-72-39(56(91)92)25-42(58)76)55(90)67-38(24-28(2)3)54(89)65-35(14-16-44(79)80)51(86)66-36(18-22-94-8)52(87)64-34(13-15-43(77)78)50(85)63-33(12-11-20-61-57(59)60)49(84)68-40(26-74)31(6)75/h26,28-41,45,70-73,75H,10-25,27H2,1-9H3,(H2,58,76)(H,62,83)(H,63,85)(H,64,87)(H,65,89)(H,66,86)(H,67,90)(H,68,84)(H,69,88)(H,77,78)(H,79,80)(H,91,92)(H4,59,60,61)/t29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,45-/m0/s1
InChIKey
CKZCJKLKHOKTAE-NDGQXYAFSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1487.5599 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1488.5672 375.9
[M+Na]+ 1510.5491 361.8
[M-H]- 1486.5526 384.6
[M+NH4]+ 1505.5937 373.2
[M+K]+ 1526.5231 362.1
[M+H-H2O]+ 1470.5572 351.5
[M+HCOO]- 1532.5581 370.3
[M+CH3COO]- 1546.5738 369.4
[M+Na-2H]- 1508.5346 419.1
[M]+ 1487.5594 387.8
[M]- 1487.5604 387.8
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

No patent data available for this compound.