CID 6436248

Meala-csa

Structural Information

Molecular Formula
C59H105N11O12
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C59H105N11O12/c1-24-26-27-37(13)49(72)48-53(76)62-41(25-2)55(78)64(17)31-45(71)66(19)42(28-32(3)4)52(75)63-46(35(9)10)58(81)65(18)40(16)51(74)60-38(14)50(73)61-39(15)54(77)67(20)43(29-33(5)6)56(79)68(21)44(30-34(7)8)57(80)69(22)47(36(11)12)59(82)70(48)23/h24,26,32-44,46-49,72H,25,27-31H2,1-23H3,(H,60,74)(H,61,73)(H,62,76)(H,63,75)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48?,49-/m1/s1
InChIKey
GBIWPCXWDSDANU-JYFGSSRXSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,18,19,25,28-decamethyl-6,9,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

65
Patents

1159.7944 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.8017 343.4
[M+Na]+ 1182.7836 344.8
[M-H]- 1158.7871 331.9
[M+NH4]+ 1177.8282 338.1
[M+K]+ 1198.7576 308.3
[M+H-H2O]+ 1142.7917 312.6
[M+HCOO]- 1204.7926 337.6
[M+CH3COO]- 1218.8083 338.8
[M+Na-2H]- 1180.7691 343.2
[M]+ 1159.7939 348.0
[M]- 1159.7949 348.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe